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O(N4) -> O(N3) transformations

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This commit is contained in:
AbdAmmar 2024-03-13 07:04:54 +01:00
parent c3c7c69853
commit 1dbde56439
2 changed files with 23 additions and 3 deletions
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19
plugins/local/bi_ort_ints/total_twoe_pot.irp.f
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@ -41,7 +41,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
implicit none implicit none
integer :: i, j, k, l, m, n, p, q, s, r integer :: i, j, k, l, m, n, p, q, s, r
double precision :: t1, t2 double precision :: t1, t2, tt1, tt2
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:) double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), a_pqr(:,:,:) double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), a_pqr(:,:,:)
@ -60,9 +60,11 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
allocate(a_kpq(ao_num,mo_num,mo_num)) allocate(a_kpq(ao_num,mo_num,mo_num))
allocate(a_pqr(mo_num,mo_num,mo_num)) allocate(a_pqr(mo_num,mo_num,mo_num))
do s = 1, mo_num call wall_time(tt1)
mo_bi_ortho_tc_two_e_chemist(:,:,:,s) = 0.d0
do s = 1, mo_num
mo_bi_ortho_tc_two_e_chemist(:,:,:,s) = 0.d0
do l = 1, ao_num do l = 1, ao_num
call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 & call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
@ -93,6 +95,17 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
!$OMP END PARALLEL !$OMP END PARALLEL
enddo ! l enddo ! l
if(s == 2) then
call wall_time(tt2)
print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0
elseif(s == 11) then
call wall_time(tt2)
print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/600.d0
endif
enddo ! s enddo ! s
deallocate(a_jkp, a_kpq, a_pqr) deallocate(a_jkp, a_kpq, a_pqr)

7
plugins/local/tc_keywords/EZFIO.cfg
View File

@ -280,3 +280,10 @@ doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic
interface: ezfio,ocaml,provider interface: ezfio,ocaml,provider
default: semi-analytic default: semi-analytic
[ao_to_mo_tc_n3]
type: logical
doc: If |true|, memory scale of TC ao -> mo: O(N3)
interface: ezfio,provider,ocaml
default: False